N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C21H31N3O3 — CID 121330357

IUPACN-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCOC1CCC(NC(=O)c2ccn3c(COC)cc(C)nc23)CC1
InChIInChI=1S/C21H31N3O3/c1-4-5-12-27-18-8-6-16(7-9-18)23-21(25)19-10-11-24-17(14-26-3)13-15(2)22-20(19)24/h10-11,13,16,18H,4-9,12,14H2,1-3H3,(H,23,25)
InChIKeyWPVGKKNDTMPMBY-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.65
Rot. Bonds8

About N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide

N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330357) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330357
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCOC1CCC(NC(=O)c2ccn3c(COC)cc(C)nc23)CC1
InChIInChI=1S/C21H31N3O3/c1-4-5-12-27-18-8-6-16(7-9-18)23-21(25)19-10-11-24-17(14-26-3)13-15(2)22-20(19)24/h10-11,13,16,18H,4-9,12,14H2,1-3H3,(H,23,25)
InChIKeyWPVGKKNDTMPMBY-UHFFFAOYSA-N
XLogP3.65
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330357) is N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is CCCCOC1CCC(NC(=O)c2ccn3c(COC)cc(C)nc23)CC1.
What is the InChIKey of N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is WPVGKKNDTMPMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-4-5-12-27-18-8-6-16(7-9-18)23-21(25)19-10-11-24-17(14-26-3)13-15(2)22-20(19)24/h10-11,13,16,18H,4-9,12,14H2,1-3H3,(H,23,25).
What are the key properties of N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).